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Ca2GaSi2O7

Alexandria ALEX

Alex-ID: agm005273616 · Space group: P-42_1m (#113)

Alexandria Database API

Basic Information

Formula
Ca2GaSi2O7
Alex-ID
agm005273616
Elements
4
Sites
24
Space group
P-42_1m (#113)
Crystal system
tetragonal
Volume
328.51
ų
Cell a
8.0089
Å
Cell b
8.0089
Å
Cell c
5.1216
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2GaSi2O7
Ca
4.00 · 16.7%
Ga
2.00 · 8.3%
Si
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.1723
eV/atom
Formation energy
-3.0244
eV/atom
Corrected total energy
-177.7603
eV
Raw total energy
-167.9283
eV

Electronic Structure

Indirect band gap
0.2258
eV
Direct band gap
0.2813
eV
DOS at Fermi level
2.1040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_2_spg18

Decomposition

GaO CaSiO3

Computed at

2023-05-10 01:57:13.262023

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005273616).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005273616
data_agm005273616
_cell_length_a     8.00889
_cell_length_b     8.00889
_cell_length_c     5.12158
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       328.51012
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.32710 0.17290 0.49169 1.00000
  Ca2 Ca 0.67290 0.82710 0.49169 1.00000
  Ca3 Ca 0.17290 0.67290 0.50831 1.00000
  Ca4 Ca 0.82710 0.32710 0.50831 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.86013 0.63987 0.93055 1.00000
  Si2 Si 0.13987 0.36013 0.93055 1.00000
  Si3 Si 0.63987 0.13987 0.06945 1.00000
  Si4 Si 0.36013 0.86013 0.06945 1.00000
  O1 O 0.81132 0.08125 0.22722 1.00000
  O2 O 0.18868 0.91875 0.22722 1.00000
  O3 O 0.08125 0.18868 0.77278 1.00000
  O4 O 0.31132 0.41875 0.77278 1.00000
  O5 O 0.91875 0.81132 0.77278 1.00000
  O6 O 0.68868 0.58125 0.77278 1.00000
  O7 O 0.58125 0.31132 0.22722 1.00000
  O8 O 0.41875 0.68868 0.22722 1.00000
  O9 O 0.50000 0.00000 0.18231 1.00000
  O10 O 0.00000 0.50000 0.81769 1.00000
  O11 O 0.85488 0.64512 0.24475 1.00000
  O12 O 0.14512 0.35488 0.24475 1.00000
  O13 O 0.64512 0.14512 0.75525 1.00000
  O14 O 0.35488 0.85488 0.75525 1.00000
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